1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine

C58H59N9O4S2 — CID 91567780

About 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine

1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 91567780) has the molecular formula C58H59N9O4S2 and a molecular weight of 1010.30 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

• Compound Name: 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
• PubChem CID: 91567780
• Molecular Formula: C58H59N9O4S2
• Molecular Weight: 1010.30 g/mol
• Exact Mass: 1009.41
• IUPAC Name: 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
• SMILES: Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc[nH]3)C(CCc3ccccc3)C2)cc1.O=S(=O)(c1ccc2cnccc2c1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1
• InChI: InChI=1S/C30H29N5O2S.C28H30N4O2S/c36-38(37,29-13-11-25-17-31-15-14-24(25)16-29)34-19-26-8-4-5-9-30(26)35(20-27-18-32-22-33-27)28(21-34)12-10-23-6-2-1-3-7-23;1-22-11-15-27(16-12-22)35(33,34)31-18-24-9-5-6-10-28(24)32(19-25-17-29-21-30-25)26(20-31)14-13-23-7-3-2-4-8-23/h1-9,11,13-18,22,28H,10,12,19-21H2,(H,32,33);2-12,15-17,21,26H,13-14,18-20H2,1H3,(H,29,30)
• InChIKey: OBPWBXODJASGJL-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 151.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.30
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The IUPAC name of 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 91567780) is 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

What is the SMILES notation for 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The canonical SMILES for 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc[nH]3)C(CCc3ccccc3)C2)cc1.O=S(=O)(c1ccc2cnccc2c1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.

What is the InChIKey of 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The InChIKey is OBPWBXODJASGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S.C28H30N4O2S/c36-38(37,29-13-11-25-17-31-15-14-24(25)16-29)34-19-26-8-4-5-9-30(26)35(20-27-18-32-22-33-27)28(21-34)12-10-23-6-2-1-3-7-23;1-22-11-15-27(16-12-22)35(33,34)31-18-24-9-5-6-10-28(24)32(19-25-17-29-21-30-25)26(20-31)14-13-23-7-3-2-4-8-23/h1-9,11,13-18,22,28H,10,12,19-21H2,(H,32,33);2-12,15-17,21,26H,13-14,18-20H2,1H3,(H,29,30).

What are the key properties of 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 1010.30 g/mol, XLogP of 10.10, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 91567780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).